Information card for entry 4117575

Structure parameters

• Formula: C13 H11 N Se2
• Calculated formula: C13 H11 N Se2
• SMILES: [Se]1[Se]2[N](=Cc3c2c2c(cc3)cccc12)CC
• Title of publication: Regioselective Deiodination of Thyroxine by Iodothyronine Deiodinase Mimics: An Unusual Mechanistic Pathway Involving Cooperative Chalcogen and Halogen Bonding
• Authors of publication: Debasish Manna; Govindasamy Mugesh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 4269 - 4279
• a: 7.6025 ± 0.0008 Å
• b: 15.0667 ± 0.0017 Å
• c: 10.5922 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1213.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.798
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No